(2R)-2-amino-3-cyclohexylpropanoic acid hydrate

• ChemBase ID: 152853
• Molecular Formular: C9H19NO3
• Molecular Mass: 189.25206
• Monoisotopic Mass: 189.13649347
• SMILES: C1CCC(CC1)C[C@H](C(=O)O)N.O
• Canonical SMILES: N[C@@H](C(=O)O)CC1CCCCC1.O
• InChI: InChI=1S/C9H17NO2.H2O/c10-8(9(11)12)6-7-4-2-1-3-5-7;/h7-8H,1-6,10H2,(H,11,12);1H2/t8-;/m1./s1
• InChIKey: HDJQIWAIDCEDEF-DDWIOCJRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-3-cyclohexylpropanoic acid hydrate
• IUPAC Traditional name: (2R)-2-amino-3-cyclohexylpropanoic acid hydrate
• Synonyms: 3-Cyclohexyl-D-alanine hydrate; 3-Cyclohexyl-D-alanine hydrate; 3-环己基-D-丙氨酸 水合物

Database IDs

• CAS Number: 58717-02-5
• MDL Number: MFCD00217056
• Beilstein Number: 3197315
• PubChem SID: 162246996; 24857621
• PubChem CID: 71311572

CALCULATED PROPERTIES

• Acid pKa: 2.726797
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.71665645
• LogD (pH = 7.4): -0.7191328
• Log P: -0.71632624
• Molar Refractivity: 46.1717 cm^3
• Polarizability: 18.621471 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Optical Rotation: [α]20/D -12±1°, c = 1% in 1 M HCl (dry matter)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99.0% (calc. based on dry substance, NT); 98%
• Impurities: ~1 mol/mol water
• Empirical Formula (Hill Notation): C9H17NO2 · xH2O

DETAILS

Sigma Aldrich - 29295

Packaging
1 g in glass bottle